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MMsINC code: MMs00810920

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O1c2c(cc(C)c(NCC)c2)C(C)=C(CN2CCCCC2)C1=O

InChI:

InChI=1/C19H26N2O2/c1-4-20-17-11-18-15(10-13(17)2)14(3)16(19(22)23-18)12-21-8-6-5-7-9-21/h10-11,20H,4-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3262 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.04717	SlogP: 3.60522	Reactive groups: 0

Topological Properties
Globularity: 0.0750946	Sterimol/B1: 3.2588	Sterimol/B2: 3.34598	Sterimol/B3: 4.48165
Sterimol/B4: 6.20749	Sterimol/L: 17.2632

Surface and Volume Properties
Accessible surface: 583.505	Positive charged surface: 414.538	Negative charged surface: 168.966	Volume: 322.75
Hydrophobic surface: 487.672	Hydrophilic surface: 95.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00810921
CHEMBRIDGE-ZINC04913334